Gaussian 09 GINC-KIMIK2063 CBGUSER 000148945 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.3045999999997 0 1 AuxInfo=1/0/N:27,23,24,18,16,14,19,17,20,21,25,26,13,22,10,9,15,12,8,11,7,4,5,6,2,3,1/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:45SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s7s11;s10;s12;s14;s15s18;s13;s13;s6;s16;s17s23;s20s22;s21s22;s1;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s6;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10157.inp" -scrdir="/scratch/" chk=000148945.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 2 3 6 27 8 13 28 11 12 22 40 15 41 42 9 10 11 14 12 16 15 17 20 21 18 29 19 23 30 24 31 19 32 33 25 34 26 35 25 26 24 36 37 38 39 43 44 45 1.4511 1.4494 1.7222 1.779 1.4211 1.4011 1.0158 1.3469 1.347 1.4277 1.0289 1.4179 1.0114 1.0113 1.3986 1.3986 1.4051 1.4057 1.4051 1.4058 1.3924 1.3924 1.3993 1.3996 1.3917 1.087 1.3971 1.3917 1.0869 1.3969 1.0885 1.3889 1.0857 1.0871 1.3948 1.0872 1.3949 1.087 1.3949 1.3949 1.3889 1.0856 1.0862 1.0869 1.0869 1.0915 1.0923 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 6 8 8 13 11 1 1 22 15 15 41 4 4 9 8 8 11 8 8 12 5 5 9 5 5 10 4 4 20 9 9 18 7 7 11 10 10 23 12 12 24 14 14 19 15 15 18 13 13 25 13 13 26 6 6 25 16 16 24 17 17 23 20 20 22 21 21 22 1 1 1 43 43 44 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 3 6 27 6 27 27 13 28 28 12 22 40 40 41 42 42 9 10 10 11 14 14 12 16 16 9 15 15 10 17 17 20 21 21 18 29 29 11 19 19 23 30 30 24 31 31 19 32 32 18 33 33 25 34 34 26 35 35 25 26 26 24 36 36 23 37 37 22 38 38 22 39 39 43 44 45 44 45 45 120.5533 108.4253 106.8559 110.945 107.8728 100.1759 132.3074 112.7112 114.9808 120.0945 118.1974 115.0918 113.907 119.674 120.131 120.1949 119.7108 119.7226 120.5665 117.7728 121.7763 120.4508 117.7807 121.7784 120.4409 121.8975 120.0653 118.0372 121.8879 120.0669 118.0452 120.3484 120.3082 119.3433 120.3827 122.0223 117.5944 120.1498 118.1892 121.661 120.3844 122.0214 117.5935 121.6581 119.7602 118.5817 119.5053 120.2315 120.2632 119.9629 120.7476 119.2894 120.3305 120.5124 119.1568 120.3343 121.2823 118.3834 120.0482 119.9537 119.9981 119.499 120.2488 120.2521 119.9724 119.9308 120.0968 120.0034 119.1287 120.8633 119.9904 119.3792 120.6303 109.0405 107.8678 109.3474 109.7236 111.2006 109.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 3 3 27 27 2 2 2 3 3 3 6 6 6 13 13 28 28 8 8 28 28 12 12 11 11 1 1 40 40 41 41 42 42 4 4 10 10 4 4 9 9 8 8 14 14 8 8 11 11 8 8 16 16 8 8 12 12 5 5 9 9 5 5 10 10 4 4 21 21 4 4 20 20 9 9 29 29 7 7 11 11 10 10 30 30 12 12 31 31 14 14 32 32 13 13 34 34 13 13 35 35 6 6 26 26 6 6 25 25 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 6 6 6 6 6 6 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 22 22 22 22 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 19 19 19 19 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 24 24 24 24 22 40 22 40 22 40 43 44 45 43 44 45 43 44 45 9 10 9 10 20 21 20 21 9 15 10 17 25 26 25 26 11 19 11 19 11 14 11 14 12 16 12 16 5 15 5 15 18 29 18 29 5 17 5 17 23 30 23 30 7 19 7 19 24 31 24 31 25 34 25 34 26 35 26 35 19 32 19 32 18 33 18 33 24 36 24 36 23 37 23 37 15 33 15 33 22 38 22 38 22 39 22 39 20 38 20 38 21 39 21 39 17 37 17 37 -169.0291 51.6132 -34.5033 -173.8609 79.2359 -60.1218 -55.8298 63.2721 -177.6087 173.1902 -67.7078 51.4114 57.1195 176.2215 -64.6593 90.1347 -89.9621 -89.5532 90.35 179.9545 0.0183 -0.3631 179.7006 0.002 -179.9926 -0.0116 179.9948 70.635 -109.3332 -149.5476 30.4842 -0.0744 179.9477 -179.9551 0.067 179.909 -0.0917 0.0067 -179.9941 -179.9179 0.1063 -0.0156 -179.9913 0.0004 179.9951 -179.9988 -0.0042 -179.9879 0.2935 0.0114 -179.7072 0.0183 -179.988 179.9944 -0.0119 179.9903 -0.3206 0.0152 179.7043 0.0123 179.9894 -179.9825 -0.0054 179.9978 -0.0004 0.004 -179.9942 -179.9329 -0.1143 0.0039 179.8225 179.9368 -0.0848 -0.0001 179.9783 -0.0089 -179.9342 179.7219 -0.2034 179.9854 -0.0284 0.0079 179.9941 -0.01 179.9296 -179.7126 0.227 0.0009 -179.9836 179.9992 0.0146 -0.0006 -179.987 179.9247 -0.0617 -0.0068 179.2181 -179.8278 -0.6029 -0.001 179.9095 -179.9799 -0.0695 -179.9624 0.8264 0.0057 -179.2054 179.9663 0.057 -0.0019 -179.9112 0.0021 179.9866 -179.9376 0.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104816 LenC2= 16514 LenP2D= 50921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.83D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00224 0.00595 0.01219 0.01327 0.01455 0.01711 0.01892 0.01918 0.01957 0.01967 0.02018 0.02065 0.02076 0.02086 0.02104 0.02107 0.02120 0.02121 0.02128 0.02138 0.02150 0.02155 0.02156 0.02161 0.02164 0.02171 0.02179 0.02188 0.02191 0.02206 0.02217 0.02223 0.02259 0.02275 0.02422 0.02845 0.04080 0.05599 0.06652 0.06727 0.07722 0.08893 0.12018 0.13462 0.14703 0.15676 0.15894 0.15921 0.15974 0.15992 0.15997 0.15999 0.16000 0.16000 0.16002 0.16011 0.16051 0.16063 0.16077 0.16147 0.16583 0.18303 0.19207 0.21957 0.22000 0.22104 0.22422 0.22652 0.23327 0.23435 0.23813 0.24183 0.24468 0.24554 0.24860 0.24953 0.25003 0.25155 0.25319 0.26432 0.27417 0.34091 0.34571 0.34660 0.34696 0.34991 0.35145 0.35155 0.35166 0.35173 0.35194 0.35234 0.35281 0.35314 0.35358 0.35897 0.39224 0.41296 0.41849 0.42069 0.42128 0.42169 0.42578 0.42862 0.43824 0.44675 0.44853 0.45032 0.45138 0.45180 0.45588 0.45677 0.45746 0.45801 0.46146 0.46310 0.46374 0.46733 0.46915 0.47002 0.47273 0.47938 0.50014 0.54066 0.54877 0.56193 0.58445 0.94166 RFO step: Lambda=-9.96907231D-08. 1 2 3 0.00135499 0.00000154 0.00000000 0.00000119 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.07621 3.07326 3.87776 3.65788 2.68013 2.66096 1.93385 2.57699 2.59114 2.67046 1.96619 2.60465 1.93124 1.91810 2.71051 2.70862 2.74644 2.71410 2.75789 2.71962 2.76349 2.71662 2.69945 2.69506 2.64295 2.06836 2.65895 2.63208 2.06583 2.62994 2.06816 2.69333 2.07129 2.07078 2.64634 2.07283 2.65160 2.06617 2.70072 2.69984 2.71429 2.06996 2.06994 2.06701 2.07484 2.07586 2.07652 2.07603 2.12632 1.86391 1.88095 1.84850 1.84712 1.88681 2.24381 2.00894 2.01155 2.06613 1.98159 1.76112 1.98080 2.03413 2.13067 2.11830 2.05959 2.13061 2.09084 2.04391 2.16022 2.07900 2.05657 2.16197 2.06359 2.16428 2.02962 2.08918 2.14258 2.05909 2.08105 2.06865 2.13883 2.07527 2.08832 2.10626 2.08764 2.03099 2.17261 2.07958 2.10974 2.08535 2.08803 2.10851 2.04578 2.12876 2.13210 2.08277 2.06823 2.09745 2.09490 2.09069 2.11043 2.08520 2.08729 2.09481 2.09447 2.09360 2.06019 2.15611 2.06677 2.10648 2.09043 2.08623 2.09475 2.10004 2.08821 2.10193 2.11291 2.06827 2.11616 2.08195 2.08494 1.86157 1.82917 1.86249 1.96240 1.97596 1.96007 2.86510 0.73959 -1.12799 3.02969 0.84527 -1.28024 -0.79060 1.29362 -2.90759 -3.09094 -1.00673 1.07525 1.21807 -2.98090 -0.89892 2.26090 -0.95138 -0.66108 2.40983 3.00470 -0.16910 -0.35678 2.75260 -0.03966 3.11798 -0.01215 -3.12089 1.29235 -1.86601 -2.99285 0.13197 0.01099 -3.12960 3.13837 -0.00222 3.07937 -0.07373 0.00679 3.13689 -3.12268 -0.03140 -0.05300 3.03827 0.04238 -3.11578 -3.08827 0.03675 3.11734 -0.07170 -0.03597 3.05817 0.05807 -3.11678 -3.03611 0.07224 3.13783 -0.01614 -0.05427 3.07494 -0.02419 3.11646 3.13272 -0.00982 3.07076 -0.05339 -0.03918 3.11986 3.13173 -0.03465 0.02115 3.13795 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0.00005 0.00006 0.00003 0.00005 -0.00008 0.00000 -0.00002 0.00006 0.00011 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00011 -0.00006 0.00000 0.00005 -0.00003 -0.00003 0.00003 0.00004 0.00007 0.00005 0.00005 0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00012 -0.00007 0.00004 -0.00006 -0.00005 0.00001 0.00002 0.00016 0.00006 -0.00002 -0.00013 -0.00015 -0.00016 0.00005 0.00004 -0.00007 -0.00005 -0.00007 -0.00005 0.00025 0.00028 0.00356 -0.00005 0.00005 -0.00018 0.00000 0.00003 0.00001 -0.00017 0.00014 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00005 -0.00003 0.00005 0.00000 -0.00009 -0.00001 0.00000 0.00012 0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00011 0.00001 0.00005 0.00017 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00031 0.00064 -0.00019 0.00021 0.00017 -0.00061 -0.00002 0.00015 0.00019 0.00001 -0.00084 -0.00069 -0.00041 0.00008 -0.00006 -0.00001 -0.00011 0.00011 0.00001 0.00002 -0.00005 0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00016 -0.00019 0.00003 -0.00001 -0.00009 0.00011 0.00008 -0.00009 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00012 0.00012 -0.00014 0.00020 -0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00006 -0.00004 -0.00002 0.00001 0.00006 -0.00007 -0.00015 0.00025 0.00006 -0.00008 -0.00001 -0.00005 0.00169 0.00303 0.00186 0.00320 0.00188 0.00322 0.00041 0.00037 0.00047 0.00080 0.00076 0.00086 0.00075 0.00071 0.00081 0.00024 0.00046 -0.00165 -0.00144 -0.00099 -0.00125 0.00090 0.00064 0.00009 0.00011 0.00001 0.00000 0.00062 0.00074 -0.00111 -0.00099 -0.00008 -0.00008 -0.00007 -0.00006 0.00018 0.00017 -0.00003 -0.00004 -0.00009 -0.00001 0.00012 0.00020 -0.00008 -0.00010 -0.00007 -0.00009 0.00008 0.00014 0.00006 0.00012 -0.00011 -0.00010 -0.00019 -0.00018 0.00010 0.00012 0.00018 0.00020 0.00003 0.00002 0.00005 0.00005 0.00007 0.00007 0.00006 0.00006 -0.00026 -0.00012 0.00000 0.00013 0.00024 0.00023 -0.00001 -0.00002 0.00000 0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00007 0.00001 0.00007 0.00002 -0.00005 -0.00005 -0.00006 -0.00006 0.00005 0.00014 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 -0.00007 -0.00016 -0.00007 -0.00008 0.00005 0.00004 -0.00007 -0.00002 -0.00009 -0.00004 3.07645 3.07354 3.88132 3.65783 2.68018 2.66078 1.93384 2.57702 2.59115 2.67029 1.96633 2.60466 1.93122 1.91811 2.71050 2.70866 2.74649 2.71407 2.75794 2.71961 2.76340 2.71660 2.69945 2.69519 2.64297 2.06835 2.65899 2.63211 2.06582 2.62996 2.06816 2.69332 2.07129 2.07079 2.64633 2.07284 2.65149 2.06618 2.70077 2.70000 2.71426 2.06996 2.06994 2.06701 2.07485 2.07588 2.07653 2.07604 2.12601 1.86456 1.88076 1.84871 1.84729 1.88620 2.24379 2.00909 2.01175 2.06614 1.98075 1.76043 1.98039 2.03420 2.13060 2.11829 2.05948 2.13071 2.09085 2.04394 2.16017 2.07902 2.05653 2.16202 2.06358 2.16425 2.02965 2.08917 2.14261 2.05907 2.08104 2.06880 2.13864 2.07529 2.08831 2.10617 2.08775 2.03107 2.17252 2.07959 2.10975 2.08539 2.08798 2.10852 2.04584 2.12869 2.13209 2.08275 2.06826 2.09746 2.09486 2.09073 2.11039 2.08524 2.08729 2.09481 2.09435 2.09372 2.06005 2.15631 2.06671 2.10648 2.09039 2.08627 2.09476 2.09998 2.08827 2.10199 2.11288 2.06825 2.11617 2.08201 2.08487 1.86142 1.82942 1.86255 1.96232 1.97595 1.96002 2.86678 0.74262 -1.12613 3.03290 0.84714 -1.27702 -0.79019 1.29398 -2.90712 -3.09014 -1.00597 1.07611 1.21882 -2.98018 -0.89810 2.26115 -0.95092 -0.66273 2.40839 3.00370 -0.17035 -0.35588 2.75324 -0.03957 3.11809 -0.01214 -3.12089 1.29297 -1.86527 -2.99396 0.13098 0.01091 -3.12968 3.13830 -0.00228 3.07955 -0.07356 0.00676 3.13684 -3.12277 -0.03141 -0.05289 3.03847 0.04230 -3.11588 -3.08834 0.03666 3.11742 -0.07156 -0.03590 3.05830 0.05795 -3.11688 -3.03630 0.07206 3.13793 -0.01603 -0.05409 3.07514 -0.02416 3.11648 3.13277 -0.00977 3.07083 -0.05332 -0.03912 3.11992 3.13148 -0.03477 0.02115 3.13809 -3.10466 0.01003 0.00435 3.11905 0.00830 3.13574 -3.08640 0.04104 3.12251 -0.00119 -0.01805 3.14143 0.00199 3.13394 -3.12722 0.00473 -0.01370 -3.13505 3.10960 -0.01174 0.01938 -3.14006 -3.10818 0.01557 -0.01168 3.11750 -3.12858 0.00059 -0.03954 3.12026 3.12894 0.00556 3.10318 -0.02631 -0.02264 3.13106 -3.07638 0.04697 0.04850 -3.11133 0.03313 -3.12858 -3.09885 0.02263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000013 0.007524 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.838440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 2 3 6 27 8 13 28 11 12 22 40 15 41 42 9 10 11 14 12 16 15 17 20 21 18 29 19 23 30 24 31 19 32 33 25 34 26 35 25 26 24 36 37 38 39 43 44 45 1.6279 1.6263 2.052 1.9357 1.4183 1.4081 1.0233 1.3637 1.3712 1.4131 1.0405 1.3783 1.022 1.015 1.4343 1.4333 1.4534 1.4362 1.4594 1.4392 1.4624 1.4376 1.4285 1.4262 1.3986 1.0945 1.4071 1.3928 1.0932 1.3917 1.0944 1.4252 1.0961 1.0958 1.4004 1.0969 1.4032 1.0934 1.4292 1.4287 1.4363 1.0954 1.0954 1.0938 1.098 1.0985 1.0988 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 6 8 8 13 11 1 1 22 15 15 41 4 4 9 8 8 11 8 8 12 5 5 9 5 5 10 4 4 20 9 9 18 7 7 11 10 10 23 12 12 24 14 14 19 15 15 18 13 13 25 13 13 26 6 6 25 16 16 24 17 17 23 20 20 22 21 21 22 1 1 1 43 43 44 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 3 6 27 6 27 27 13 28 28 12 22 40 40 41 42 42 9 10 10 11 14 14 12 16 16 9 15 15 10 17 17 20 21 21 18 29 29 11 19 19 23 30 30 24 31 31 19 32 32 18 33 33 25 34 34 26 35 35 25 26 26 24 36 36 23 37 37 22 38 38 22 39 39 43 44 45 44 45 45 121.8289 106.7944 107.7703 105.9111 105.8323 108.1064 128.5607 115.1036 115.2534 118.3805 113.5369 100.9048 113.4915 116.5469 122.0782 121.3698 118.0058 122.0747 119.796 117.1077 123.7713 119.1178 117.8326 123.872 118.235 124.004 116.2884 119.7013 122.761 117.9774 119.2352 118.5247 122.5461 118.9041 119.652 120.6798 119.6128 116.3672 124.4814 119.1513 120.8795 119.4817 119.6351 120.8087 117.2146 121.9689 122.1606 119.3338 118.5008 120.175 120.0291 119.788 120.9189 119.4731 119.5929 120.0237 120.0042 119.9542 118.0401 123.536 118.4172 120.6923 119.773 119.5324 120.0206 120.3237 119.6455 120.4318 121.0611 118.5034 121.2469 119.2867 119.4582 106.6603 104.8039 106.7128 112.437 113.2139 112.3035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 27 27 2 2 2 3 3 3 6 6 6 13 13 28 28 8 8 28 28 12 12 11 11 1 1 40 40 41 41 42 42 4 4 10 10 4 4 9 9 8 8 14 14 8 8 11 11 8 8 16 16 8 8 12 12 5 5 9 9 5 5 10 10 4 4 21 21 4 4 20 20 9 9 29 29 7 7 11 11 10 10 30 30 12 12 31 31 14 14 32 32 13 13 34 34 13 13 35 35 6 6 26 26 6 6 25 25 16 16 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 6 6 6 6 6 6 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 22 22 22 22 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 19 19 19 19 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 24 24 24 22 40 22 40 22 40 43 44 45 43 44 45 43 44 45 9 10 9 10 20 21 20 21 9 15 10 17 25 26 25 26 11 19 11 19 11 14 11 14 12 16 12 16 5 15 5 15 18 29 18 29 5 17 5 17 23 30 23 30 7 19 7 19 24 31 24 31 25 34 25 34 26 35 26 35 19 32 19 32 18 33 18 33 24 36 24 36 23 37 23 37 15 33 15 33 22 38 22 38 22 39 22 39 20 38 20 38 21 39 21 39 17 37 17 164.1579 42.3753 -64.6289 173.5886 48.4302 -73.3523 -45.298 74.1188 -166.5926 -177.0979 -57.6812 61.6075 69.7904 -170.7929 -51.5042 129.5402 -54.5099 -37.877 138.0729 172.1565 -9.6889 -20.442 157.7126 -2.2723 178.6472 -0.6961 -178.8137 74.0464 -106.9145 -171.4777 7.5613 0.6296 -179.3128 179.8152 -0.1272 176.4347 -4.2242 0.3892 179.7304 -178.9162 -1.7993 -3.037 174.08 2.4281 -178.521 -176.945 2.1059 178.6105 -4.1082 -2.0608 175.2205 3.327 -178.5781 -173.9561 4.1388 179.7845 -0.9249 -3.1094 176.1812 -1.3857 178.5599 179.4918 -0.5625 175.9414 -3.0591 -2.2447 178.7549 179.4351 -1.9854 1.212 179.7915 -177.8977 0.5615 0.2502 178.7094 0.4756 179.664 -176.8349 2.3535 178.9056 -0.0695 -1.0353 179.9896 0.1171 179.5638 -179.1725 0.2743 -0.789 -179.6258 178.1631 -0.6737 1.1129 -179.9096 -178.082 0.8955 -0.6717 178.6112 -179.2496 0.0332 -2.2648 178.7776 179.2753 0.3176 177.7963 -1.5047 -1.293 179.406 -176.2598 2.696 2.7758 -178.2683 1.902 -179.2533 -177.5461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3045999999997 AuxInfo=1/0/N:27,23,24,18,16,14,19,17,20,21,25,26,13,22,10,9,15,12,8,11,7,4,5,6,2,3,1/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:45SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s7s11;s10;s12;s14;s15s18;s13;s13;s6;s16;s17s23;s20s22;s21s22;s1;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s6;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451123 0.000000 1.449414 2.518912 0.000000 6.618085 7.958207 6.275385 0.000000 10.042303 11.374268 9.938474 4.191192 0.000000 1.722217 2.579067 2.617532 5.627822 9.000408 0.000000 11.290502 12.671544 11.090151 6.113530 2.780080 10.572966 0.000000 7.693788 9.042942 7.454789 1.421072 2.770121 6.667284 4.836029 0.000000 8.136360 9.540541 7.830976 2.438359 2.405962 7.325271 3.705208 1.398590 0.000000 8.550444 9.819663 8.456871 2.438472 2.405934 7.322248 5.027806 1.398551 2.429280 0.000000 9.347068 10.731909 9.129053 3.707101 1.346930 8.491507 2.435743 2.400377 1.405113 2.764819 0.000000 9.695645 10.971074 9.650599 3.707228 1.347029 8.488932 4.126885 2.400440 2.764968 1.405109 2.334147 0.000000 5.263837 6.580014 5.035304 1.401122 5.238570 4.226700 7.069699 2.581285 3.450010 3.449054 4.727817 4.727149 0.000000 7.648803 9.091292 7.182146 2.843425 3.681333 7.122804 4.189596 2.450031 1.405699 3.725454 2.439745 4.170090 3.574690 0.000000 10.007252 11.410187 9.740357 4.836632 2.373259 9.330329 1.417950 3.665370 2.398454 4.157225 1.392448 3.608008 5.772399 2.772087 0.000000 8.511138 9.672066 8.493807 2.843758 3.681412 7.116404 6.391481 2.450151 3.725618 1.405848 4.170087 2.439749 3.572849 4.899978 5.562532 0.000000 10.660350 11.863705 10.714064 4.836810 2.373333 9.325573 4.957646 3.665428 4.157339 2.398521 3.607968 1.392413 5.771278 5.562499 4.746364 2.772099 0.000000 8.469993 9.908067 7.975616 4.235031 4.168414 8.127627 3.693012 3.716151 2.427251 4.856292 2.821693 4.996153 4.897988 1.391658 2.412300 6.133777 6.355059 0.000000 9.622194 11.044068 9.234922 5.058285 3.659004 9.178088 2.415346 4.185032 2.786687 5.026796 2.435745 4.769787 5.853512 2.402048 1.397056 6.408994 6.012497 1.388945 0.000000 4.618740 5.875741 4.181563 2.429515 6.546372 3.721931 8.327060 3.806997 4.650946 4.650032 5.993722 5.993052 1.399337 4.546618 6.985596 4.544765 6.984418 5.818313 6.922883 0.000000 4.873777 6.144833 4.997982 2.429250 5.280685 3.721123 7.016715 3.068003 3.752468 3.750011 4.833338 4.831453 1.399595 3.939753 5.809982 3.934946 5.806797 5.112741 5.937764 2.415886 0.000000 2.707035 3.877334 3.017491 4.200112 7.676070 1.427711 9.323196 5.262434 5.963379 5.960534 7.162979 7.160649 2.798990 5.824184 8.056969 5.818208 8.052763 6.917946 7.960394 2.416029 2.415924 0.000000 9.615397 10.694382 9.704321 4.235398 4.168504 8.119436 6.947459 3.716289 4.856471 2.427430 4.996150 2.821683 4.896073 6.133794 6.355092 1.391693 2.412299 7.283005 7.375954 5.816231 5.107366 6.910601 0.000000 10.633820 11.747175 10.747943 5.058459 3.658943 9.170818 6.331734 4.185002 5.026799 2.786695 4.769613 2.435570 5.851805 6.408840 6.012362 2.401994 1.396931 7.375786 7.205035 6.921048 5.933059 7.953978 1.388935 0.000000 3.345111 4.522501 3.066086 3.705111 7.652141 2.445137 9.368167 4.998597 5.782256 5.780313 7.097011 7.095472 2.423815 5.587567 8.034696 5.583480 8.031930 6.764624 7.902114 1.394801 2.789600 1.394942 6.759705 7.897851 0.000000 3.689294 4.867009 4.110452 3.705077 6.601975 2.443971 8.225351 4.461628 5.087690 5.084544 6.148506 6.145932 2.424140 5.105993 7.036580 5.099539 7.032015 6.168265 7.055058 2.789843 1.394865 1.394939 6.160473 7.048205 2.416084 0.000000 1.778955 2.601446 2.616897 6.816286 9.672101 2.685751 10.588268 7.647060 7.839979 8.550867 8.910059 9.517524 5.546666 7.276796 9.389291 8.743684 10.531939 7.883760 8.931778 5.307063 4.841009 3.343103 9.853208 10.692656 4.291437 3.699504 0.000000 7.030209 8.358214 6.513970 1.015809 4.677425 6.126804 6.540923 2.041072 2.935657 2.941168 4.184924 4.188733 2.048694 3.196366 5.262343 3.206779 5.268475 4.540270 5.417643 2.553305 3.311554 4.720005 4.551165 5.426564 3.942360 4.471094 7.394621 0.000000 6.819647 8.269003 6.235324 2.541856 4.585016 6.397105 5.275720 2.731690 2.185836 4.123675 3.436232 4.853464 3.019081 1.086968 3.858605 5.083738 6.227233 2.125934 3.372015 3.746456 3.574126 5.117163 6.416943 6.901761 4.749281 4.614614 6.588711 2.781156 0.000000 7.799046 8.920418 7.746156 2.542292 4.585005 6.390000 7.194751 2.731790 4.123810 2.185868 4.853413 3.436146 3.016989 5.083750 6.227218 1.086856 3.858505 6.416922 6.901880 3.744291 3.568867 5.110383 2.125863 3.371870 4.744521 4.607487 8.219120 2.793442 5.033304 0.000000 11.585730 12.793452 11.661010 5.808155 2.616931 10.274284 4.757759 4.547703 4.796892 3.391172 3.960724 2.151361 6.760455 6.174000 4.865482 3.860397 1.088520 6.781464 6.223291 8.009846 6.723726 9.019364 3.388490 2.142714 9.051719 7.936297 11.354000 6.240818 6.951016 4.946552 0.000000 8.366526 9.792998 7.764462 4.878552 5.254074 8.246286 4.564990 4.599421 3.412335 5.827927 3.907382 6.059261 5.373693 2.153347 3.398728 7.046962 7.427147 1.085689 2.151240 6.108516 5.609599 7.127098 8.252136 8.416007 6.946243 6.511826 7.732461 5.104623 2.441925 7.225698 7.866989 0.000000 10.347038 11.756804 9.940238 6.119880 4.536134 10.017725 2.641562 5.272101 3.873765 6.086164 3.419726 5.733004 6.869322 3.384464 2.164814 7.476750 6.909414 2.142022 1.087081 7.898022 6.908039 8.854837 8.405448 8.156997 8.828967 7.955649 9.544852 6.453027 4.259346 7.987361 7.006871 2.467948 0.000000 5.334405 6.543516 4.673016 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4.185650 3.430041 4.265605 7.819934 1.413147 9.902280 5.292041 6.394580 5.643646 7.570672 6.971250 2.858305 6.660707 8.792577 5.158494 7.667528 7.972114 8.951172 2.455811 2.467756 0.000000 8.948130 9.991256 9.427345 4.380338 4.214723 7.136781 6.884158 3.796037 4.941303 2.463481 5.039250 2.846671 4.553757 6.275724 6.447502 1.392837 2.449514 7.384638 7.474024 5.601383 4.285544 6.078906 0.000000 10.106120 11.139102 10.643388 5.224871 3.686054 8.362645 6.230381 4.296643 5.125529 2.864611 4.806964 2.460250 5.605865 6.549744 6.074056 2.458736 1.391703 7.461735 7.276567 6.788990 5.272860 7.288443 1.436341 0.000000 3.501664 4.950238 3.319629 3.728477 7.763738 2.436860 9.741997 4.997264 6.054735 5.569046 7.363312 6.990114 2.461176 6.159834 8.544053 5.177489 7.831530 7.484999 8.578504 1.400381 2.837878 1.429161 6.269275 7.530586 0.000000 3.923389 5.076380 4.651279 3.754311 6.720324 2.503783 8.845085 4.466793 5.560360 4.665875 6.584015 5.871024 2.450592 6.014931 7.826568 4.276553 6.521071 7.299752 8.121968 2.818934 1.403167 1.428692 5.146503 6.215302 2.455002 0.000000 1.935664 2.884458 2.847686 6.567385 9.754219 3.229004 11.280076 7.473798 8.100971 8.127817 9.250254 9.247061 5.383030 7.919410 10.140044 8.062481 10.094433 8.912094 9.977274 5.055862 4.869283 3.500746 9.025242 9.995430 4.174964 3.914118 0.000000 7.072871 8.633196 6.754249 1.023347 4.786305 6.149979 6.327085 2.071285 2.643897 3.292311 4.039537 4.487197 2.063872 2.662427 5.061502 3.847563 5.744515 4.000400 5.027434 2.576807 3.344147 4.769174 5.228125 6.048958 3.963514 4.493080 6.885720 0.000000 7.866704 9.446177 7.561970 2.605962 4.677818 7.359478 5.346568 2.804320 2.205672 4.225169 3.490082 4.954299 3.546457 1.094531 3.970089 5.267133 6.379436 2.160300 3.454516 4.181658 4.419429 6.021068 6.584849 7.068012 5.397090 5.567877 7.171002 2.148956 0.000000 7.246603 8.450706 7.504232 2.680886 4.662738 5.522987 7.194682 2.786295 4.205082 2.194263 4.917892 3.480889 2.616063 5.241138 6.367974 1.093188 3.936663 6.554063 7.045933 3.489185 2.750172 4.329507 2.154265 3.447585 4.241721 3.672992 7.453660 3.492659 5.220399 0.000000 11.402631 12.523057 11.907399 5.932989 2.592893 9.865901 4.586396 4.643903 4.860632 3.474832 3.953336 2.168734 6.637684 6.249725 4.843456 3.937822 1.094424 6.788749 6.210127 7.965237 6.372762 8.688681 3.457117 2.178865 8.880081 7.495619 10.970666 6.637753 7.045339 5.030585 0.000000 9.991461 11.544904 9.662721 4.956662 5.292651 9.690295 4.631395 4.684043 3.443563 5.917632 3.932079 6.119683 5.980726 2.158570 3.435296 7.204969 7.520400 1.096079 2.173380 6.646239 6.687365 8.389656 8.379140 8.522631 7.822979 7.841685 9.019582 4.509419 2.476715 7.393674 7.883948 0.000000 11.845844 13.337220 11.731528 6.228560 4.571006 11.311079 2.742180 5.396470 3.963624 6.194142 3.474425 5.793567 7.396500 3.453201 2.173439 7.622322 6.977953 2.187217 1.095811 8.362270 7.868822 9.965990 8.507538 8.228918 9.584216 9.145410 10.799309 6.040272 4.341323 8.138295 6.992445 2.492731 0.000000 5.452270 6.988694 4.864404 2.655919 6.926644 4.598917 8.672452 4.065141 4.941086 4.931741 6.333487 6.341034 2.187613 4.871231 7.410157 4.844394 7.380569 6.164769 7.319378 1.096897 3.452179 3.447618 6.127053 7.297126 2.163650 3.915828 5.819363 2.377101 4.063126 3.992129 8.397403 6.458216 8.297743 0.000000 5.951226 7.154644 6.531955 2.741017 4.611055 4.666029 6.771710 2.779681 3.795458 2.820144 4.582285 3.834416 2.188362 4.566986 5.857351 2.883096 4.588775 5.785185 6.352922 3.452749 1.093371 3.455509 3.831922 4.588407 3.931203 2.167118 5.508160 3.707736 4.483425 2.811738 5.499802 6.527807 7.391670 4.360650 0.000000 8.925749 9.854801 9.445613 5.043301 5.308552 6.999351 7.974810 4.687920 5.925119 3.454845 6.113469 3.941607 4.996568 7.208157 7.531072 2.157552 3.434771 8.374075 8.529772 5.855325 4.678195 6.092678 1.095373 2.194073 6.341211 5.296234 9.207250 5.873561 7.419003 2.477318 4.358757 9.339672 9.573406 6.401203 4.384718 0.000000 10.869367 11.805933 11.482423 6.296673 4.567383 9.063180 6.969841 5.391934 6.193152 3.959785 5.776432 3.455595 6.607417 7.623165 6.966060 3.442711 2.162401 8.492938 8.225324 7.748919 6.191334 8.083420 2.195297 1.095365 8.405474 7.014518 10.811083 7.123463 8.160425 4.340397 2.524270 9.564358 9.136930 8.277371 5.503268 2.518163 0.000000 3.350197 4.734592 2.770595 4.613162 8.761541 2.631199 10.690653 5.948244 6.965390 6.557395 8.314812 7.996744 3.458146 6.957495 9.460247 6.121152 8.836248 8.250029 9.413269 2.176725 3.931498 2.175069 7.185507 8.492314 1.093816 3.441043 4.390496 4.679546 6.110776 5.128933 9.896027 8.495037 10.393643 2.506479 5.024821 7.175504 9.345623 0.000000 4.102134 4.976064 5.148824 4.643989 7.062385 2.758756 9.193542 5.139376 6.180900 5.157042 7.051515 6.196712 3.442258 6.715005 8.274344 4.734798 6.689765 7.934600 8.650570 3.916783 2.163717 2.188506 5.385745 6.336312 3.451396 1.097958 3.939600 5.454246 6.362370 4.288205 7.598857 8.508463 9.651308 5.013672 2.486223 5.484215 7.031083 4.348526 0.000000 2.470054 2.917896 3.731901 6.199093 9.310947 1.040462 11.462117 7.056911 8.168199 7.182615 9.215553 8.382938 4.802326 8.513059 10.446224 6.534084 8.853721 9.781147 10.684163 4.508843 4.021886 2.061972 7.154079 8.309673 3.336324 2.631618 3.387720 6.790635 7.928548 5.790797 9.826925 10.208336 11.683391 5.463925 4.733269 6.970752 8.929040 3.653115 2.452776 0.000000 12.270950 13.608890 12.513195 6.222889 2.222323 11.197047 1.021969 4.856758 3.964690 4.700417 2.515935 3.519089 7.331369 4.762741 2.050189 5.970286 4.092031 4.504891 3.350708 8.626097 7.421524 9.864712 6.285733 5.479720 9.787699 8.743929 11.435908 6.529129 5.840255 6.878318 3.677935 5.470743 3.748203 8.823768 6.610995 7.362678 6.131595 10.770074 9.029443 11.343407 0.000000 12.998622 14.395912 13.121245 7.041537 3.690304 12.147749 1.015015 5.817821 4.607204 6.025172 3.361374 5.058804 8.213573 4.901078 2.101425 7.396781 5.817178 4.139553 2.730470 9.414559 8.430539 10.799465 7.889980 7.196533 10.620066 9.753347 12.012470 7.147355 5.979070 8.196910 5.453497 4.858070 2.586445 9.505419 7.700035 8.979056 7.892935 11.551748 10.093605 12.362345 1.776132 0.000000 2.484495 2.960379 3.755478 6.980470 9.817645 3.440338 11.393976 7.740823 8.392357 8.247635 9.428739 9.276257 5.780859 8.342036 10.337836 8.141092 10.013550 9.323610 10.280526 5.655808 5.009364 3.819783 8.980731 9.879604 4.778095 3.961162 1.098498 7.429213 7.701164 7.613930 10.847873 9.509306 11.105376 6.530420 5.493165 9.137304 10.626986 5.117235 3.679302 3.257885 11.483804 12.133746 0.000000 2.457887 3.161041 2.979188 7.343241 10.574559 4.143635 11.939315 8.283396 8.801716 9.039592 9.976183 10.150473 6.230699 8.467870 10.770492 9.047995 11.059554 9.367235 10.484714 5.805285 5.844596 4.471458 10.057293 11.017577 4.954599 4.968475 1.098847 7.552721 7.662882 8.432423 11.920377 9.353332 11.242563 6.444652 6.484664 10.264238 11.856202 5.013016 5.032878 4.360501 12.166408 12.620223 1.826353 0.000000 2.485307 3.773226 3.042039 5.572059 8.782368 3.271785 10.255070 6.472792 7.043954 7.215991 8.218079 8.334603 4.468507 6.825096 9.088577 7.265521 9.263716 7.821227 8.901621 4.235637 4.059619 3.078785 8.313122 9.254398 3.586217 3.339775 1.098590 5.863943 6.073972 6.692695 10.136069 7.938544 9.730942 4.989374 4.700365 8.589732 10.127263 3.971209 3.564066 3.586861 10.441372 10.983707 1.834381 1.825006 0.000000 0.3307258 0.0765938 0.0667764 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104816 LenC2= 16303 LenP2D= 50090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.92D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 293 293 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1537.95048492623 -1538.19126926278 -0.240784336549 -1538.43138966921 -0.240120406433 -1535.14326362108 3.288126048131 -1538.21845075292 -3.075187131838 -1538.61078194323 -0.392331190311 -1538.64198000353 -0.031198060296 -1538.64769370219 -0.005713698663 -1538.65031886356 -0.002625161370 -1538.65133188065 -0.001013017088 -1538.65139912452 -0.000067243875 -1538.65140642432 -0.000007299794 -1538.65123050513 0.000175919185 -1538.65124224331 -0.000011738182 -1538.65123784663 0.000004396685 -1538.65124306045 -0.000005213824 -1538.65124323733 -0.000000176871 -1538.65124324000 -0.000000002675 -1538.65124324086 -0.000000000861 -1538.65124324098 -0.000000000120 -1538.65124324094 0.000000000044 -1538.65124324 21 1.534844862727e+03 -8.537026575190e+03 2.996384552147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53760350e+00 -3.70473479e-01 1.02566156e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.079458784 0.006289735 0.090051022 -0.161995331 0.057700497 0.043279627 0.035528837 -0.064822873 -0.161703342 -0.004568081 0.003455170 -0.023594274 0.027785711 -0.010244750 0.014559245 0.029073812 0.036956126 0.003161431 -0.020713211 0.008341637 -0.010394033 -0.021366776 0.002610084 0.005369489 -0.026049894 -0.000192919 -0.013145144 -0.025658382 0.000146088 -0.012864196 0.007095995 0.026967771 0.003673266 0.010786861 -0.011464010 0.004316229 0.027551445 -0.004072950 0.004469947 -0.018041654 -0.020372684 -0.010386890 0.055375873 -0.050746627 0.026884177 -0.006187111 0.028710871 -0.002571407 0.025007938 0.031836287 0.014018257 -0.016272305 0.007141952 -0.008285050 0.012073546 -0.007149276 0.006142491 -0.007439048 0.001078389 -0.010779311 0.001624803 0.000146377 0.018173228 -0.016957495 0.004603091 0.005082698 -0.026614688 0.001746639 -0.013806390 0.028348613 -0.010679167 0.014420855 0.000394076 0.002006004 -0.014478624 0.008839289 -0.002976757 0.004831016 0.010723944 -0.033965726 0.027904995 -0.002410070 0.000308472 -0.007604275 -0.003612143 0.006532553 -0.000896692 -0.005396890 -0.005282077 -0.002155507 0.003250897 -0.004583186 0.001436438 -0.003461209 -0.004840492 -0.001981708 0.004741574 -0.004124561 0.002277966 0.001804479 0.000269101 -0.006223460 0.006210143 -0.000483696 0.000925870 -0.002865033 0.005827223 -0.001257223 0.004316337 0.004022843 0.002364530 -0.004801414 0.000499490 -0.000600901 -0.001712205 -0.000539343 0.006877924 -0.008025950 -0.000464153 -0.003291759 0.000880198 0.006491266 0.000654988 0.000952848 -0.002917841 0.000344101 -0.000332876 0.001911322 0.004679566 -0.002976821 -0.005199016 0.000534690 0.005632586 -0.000476883 -0.000413862 0.161995331 0.027566004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.74999779038 -1538.75000599702 -0.000008206646 -1538.75000125036 0.000004746668 -1538.75000629582 -0.000005045466 -1538.75000652756 -0.000000231737 -1538.75000653849 -0.000000010933 -1538.75000654940 -0.000000010911 -1538.75000655015 -0.000000000751 -1538.75000655026 -0.000000000102 -1538.75000655027 -0.000000000019 -1538.75000655 10 1.532095949744e+03 -8.397615428616e+03 2.928568566652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.277681 -18.763308 -18.761967 -14.053044 -14.034108 -14.013533 -14.005253 -9.975908 -9.974343 -9.961448 -9.955647 -9.952991 -9.951763 -9.947937 -9.935291 -9.933356 -9.930532 -9.925286 -9.924953 -9.921907 -9.920053 -9.919788 -9.918586 -9.917140 -9.915200 -9.907402 -9.907003 -7.869736 -5.889976 -5.887676 -5.886464 -0.962049 -0.899478 -0.880627 -0.874733 -0.846807 -0.843369 -0.783622 -0.781220 -0.763222 -0.728362 -0.705550 -0.699011 -0.691797 -0.689011 -0.666853 -0.655796 -0.610500 -0.591207 -0.588363 -0.580280 -0.569310 -0.547150 -0.538063 -0.519360 -0.512299 -0.495600 -0.484862 -0.479081 -0.472809 -0.453313 -0.449627 -0.427466 -0.425048 -0.422162 -0.420201 -0.414982 -0.413509 -0.408704 -0.405402 -0.396335 -0.395921 -0.388719 -0.386381 -0.381697 -0.377965 -0.365916 -0.360990 -0.346556 -0.344368 -0.340675 -0.327909 -0.323708 -0.320623 -0.311897 -0.297198 -0.295346 -0.270188 -0.255228 -0.248855 -0.241238 -0.238448 -0.236159 -0.235313 -0.233610 -0.223523 -0.216734 -0.189210 -0.170818 -0.121421 -0.105812 -0.059935 -0.056116 -0.043479 -0.035531 -0.025580 -0.014986 -0.008384 0.008138 0.025571 0.041261 0.058320 0.063549 0.078210 0.086543 0.087054 0.094766 0.095994 0.099664 0.122503 0.123752 0.125708 0.129631 0.131701 0.135527 0.136764 0.142655 0.144756 0.148514 0.152067 0.156761 0.163074 0.164665 0.176137 0.188255 0.194309 0.201552 0.208316 0.209380 0.214660 0.218671 0.226583 0.227829 0.231540 0.237512 0.240358 0.244807 0.249052 0.253567 0.262054 0.268758 0.274007 0.278127 0.284230 0.291832 0.298674 0.305442 0.307526 0.313931 0.323986 0.325593 0.331721 0.335714 0.340211 0.342012 0.347723 0.352667 0.356948 0.360761 0.362096 0.367344 0.368843 0.373558 0.376141 0.378126 0.383516 0.389227 0.392999 0.398593 0.400488 0.403741 0.409064 0.411816 0.414906 0.424194 0.425065 0.429027 0.435134 0.442511 0.450574 0.458178 0.458793 0.466560 0.474558 0.478801 0.484527 0.503930 0.508746 0.519995 0.525302 0.534585 0.552313 0.557062 0.562019 0.571782 0.576453 0.586619 0.600511 0.604188 0.608563 0.612618 0.627012 0.628952 0.630171 0.634787 0.639476 0.645112 0.651406 0.662241 0.668659 0.680723 0.688489 0.705744 0.713712 0.724927 0.730712 0.735949 0.740293 0.752115 0.760168 0.793499 0.800096 0.806945 0.811148 0.831515 0.837046 0.846941 0.873253 0.887788 0.904996 0.913274 0.928213 0.931661 0.934768 0.944858 0.950752 0.952110 0.966624 0.974024 0.985359 1.003006 1.003790 1.011075 1.019596 1.033389 1.039900 1.059662 1.089287 1.091014 1.105002 1.129997 1.134007 1.135591 1.142874 1.167290 1.178883 1.185545 1.207448 1.217580 1.244618 1.251196 1.286570 1.330036 1.345157 1.372913 1.426802 1.438174 1.462445 1.478873 1.498384 1.515207 1.544887 1.565184 5.073217 5.081896 5.102055 7.278555 22.251174 22.313776 22.447194 22.507488 22.512346 22.533220 22.555486 22.566399 22.569197 22.601725 22.610588 22.636648 22.675284 22.679511 22.689684 22.704234 22.750518 22.757618 22.767752 22.793082 31.493865 31.497005 31.539657 31.580135 41.408265 41.434221 191.496884 121.098001 29.119392 29.119266 22.045065 22.047407 22.046164 22.045029 15.956845 15.954670 15.955525 15.956104 15.953519 15.952496 15.954509 15.952785 15.952599 15.954744 15.954365 15.954279 15.954582 15.955410 15.955534 15.954101 15.955865 15.954041 15.954836 15.954640 18.405524 17.467307 17.474111 17.476621 2.608830 1.815533 1.827976 2.863237 1.842177 1.890776 1.640890 1.555220 1.623601 1.659248 1.791967 1.612118 1.678918 1.650298 1.779530 1.716504 1.650212 1.517271 2.225048 1.549544 1.842503 1.577466 1.555874 1.486647 1.298172 1.319101 1.292552 1.436373 1.547578 1.575947 1.529737 1.376071 1.365738 1.381016 1.774922 1.344191 1.419133 1.407518 1.416813 1.193500 1.236501 1.413032 1.123101 1.529502 2.238422 1.598104 1.273729 1.155374 1.283260 1.411429 1.352075 1.364739 1.383079 1.513669 1.236056 1.278753 1.280461 1.947023 1.314858 1.725294 2.051945 2.146648 1.269574 2.274805 1.895008 1.413258 1.740566 1.522627 2.547526 1.706587 1.424574 1.469590 2.867719 1.535538 1.880670 2.644017 1.670305 1.645130 2.762059 1.390278 1.251422 1.388779 1.357206 1.596647 1.573848 1.290748 1.288679 1.395254 1.619778 1.232699 1.302027 1.211209 1.458468 1.643502 1.156460 1.325764 1.205993 1.430150 1.388872 1.525068 1.667382 1.511863 1.391816 1.487314 1.455752 1.382503 1.280144 1.347248 1.245007 1.411715 1.846604 1.344417 1.498427 1.511669 1.633347 1.383746 1.490417 1.638215 1.574383 1.415112 1.427589 1.473758 1.719395 1.500754 1.498002 1.458271 1.601383 1.703859 1.516047 1.714692 2.028015 1.744577 1.596157 1.671542 1.588889 2.052305 1.768894 1.664826 1.785694 1.955237 1.555406 1.774327 1.742072 1.968549 1.831709 2.165363 1.615247 1.753561 1.755235 2.013480 2.077576 2.091338 2.290978 2.343128 2.013487 1.933314 2.035035 1.784583 1.934026 2.311640 2.030242 2.259595 2.031650 2.300139 1.944279 2.266190 2.040441 2.689338 2.280470 2.101522 2.266399 2.612841 2.025914 2.189548 2.243442 2.330019 2.570808 2.454363 2.488816 2.343143 2.557129 2.696785 2.341233 2.080448 2.884321 2.552960 2.167211 2.631087 2.739856 2.524029 2.800349 2.321961 2.325260 2.371173 2.383477 2.338990 2.461406 2.449333 2.660410 2.531064 2.380253 2.369475 2.496055 2.440724 2.820686 2.678456 2.740706 2.773221 2.914482 2.876639 2.787713 2.838389 2.871871 2.839073 2.795147 2.850143 2.873003 2.838243 2.882039 2.972004 2.917388 2.927341 2.926633 2.815485 2.885786 2.660344 2.726831 2.777193 2.909134 2.760793 2.932866 2.947179 2.634266 2.554988 2.927800 2.829886 2.867293 2.831517 2.670752 2.923050 2.894915 3.498743 3.144549 3.835604 3.026667 4.170546 3.154691 3.198242 3.168049 4.134918 4.265376 4.189195 13.877556 13.854653 13.838850 29.665776 57.412529 57.410118 57.407680 57.395321 57.411192 57.410573 57.404854 57.404632 57.402270 57.410748 57.393293 57.404557 57.398532 57.401227 57.401815 57.403123 57.394367 57.382501 57.382329 57.383333 80.071431 80.068119 80.069595 80.066828 105.858086 105.855545 495.228891 1.532095949744D+03 PT17650.500S 2017-07-22T15:37:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.185398 -0.563240 -0.552006 -0.518081 -0.013345 -0.714411 -0.684636 0.133515 0.321508 0.238792 -0.196698 -0.071358 0.527722 -0.443072 0.395021 -0.381011 -0.329714 -0.241546 -0.458239 -0.465481 -0.383775 0.451949 -0.265070 -0.238674 -0.312741 -0.399345 -0.808082 0.295226 0.263838 0.267320 0.261624 0.233409 0.228209 0.237078 0.252785 0.239382 0.239320 0.265256 0.228947 0.320601 0.331291 0.301804 0.250028 0.292281 0.278220 0.00000 -14.01353 -14.00525 -9.97591 -9.97434 -9.96145 -9.95565 -9.95299 -9.95176 -9.94794 -9.93529 -9.93336 -9.93053 -9.92529 -9.92495 -9.92191 -9.92005 -9.91979 -9.91859 -9.91714 -9.91520 -9.90740 -9.90700 -7.86974 -5.88998 -5.88768 -5.88646 -0.96205 -0.89948 -0.88063 -0.87473 -0.84681 -0.84337 -0.78362 -0.78122 -0.76322 -0.72836 -0.70555 -0.69901 -0.69180 -0.68901 -0.66685 -0.65580 -0.61050 -0.59121 -0.58836 -0.58028 -0.56931 -0.54715 -0.53806 -0.51936 -0.51230 -0.49560 -0.48486 -0.47908 -0.47281 -0.45331 -0.44963 -0.42747 -0.42505 -0.42216 -0.42020 -0.41498 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235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74112 1.22725 0.97879 1.00500 1.16239 0.57536 1.79717 1.79663 1.79573 0.20966 0.21000 0.20888 0.69367 0.68616 0.68771 0.44457 0.48333 0.31805 1.13288 0.85890 0.98056 1.01956 0.97688 1.15648 1.11947 0.36711 0.47414 0.45916 1.13287 0.85892 0.97948 1.02053 1.20473 1.15799 0.89461 0.49408 0.47356 0.32058 1.15905 0.83118 0.80928 0.77822 0.95953 1.13894 1.03361 0.12109 0.39921 0.26522 1.15969 0.83031 0.87595 0.77999 1.09548 0.92651 0.91849 0.29966 -0.07261 0.27372 1.15989 0.83025 0.87417 0.91508 0.94284 0.88625 1.05243 0.20928 0.33628 0.28407 1.15903 0.83137 0.81546 0.75229 0.99210 1.01680 1.14767 0.23839 0.23906 0.46870 1.17434 0.81381 0.75505 0.37213 0.81994 0.94337 0.81092 0.04494 -0.09481 0.15539 1.17431 0.81377 0.74958 0.47107 0.89421 0.91303 0.81424 -0.19401 -0.13565 0.15265 1.17431 0.81378 0.74991 0.44900 0.88108 0.91009 0.82968 -0.05718 -0.10405 0.12952 1.17430 0.81377 0.75726 0.42426 0.89501 0.87913 0.82258 0.18134 0.04323 0.22368 1.17437 0.81380 0.76387 0.40776 0.87672 0.89021 0.81540 0.14085 0.04490 0.16520 1.17441 0.81406 0.76555 0.33633 0.83469 0.80250 0.92626 -0.07801 0.17145 -0.19284 1.17428 0.81411 0.73977 0.55108 0.91537 0.89282 0.83296 0.19924 0.07344 0.27322 1.17441 0.81391 0.76785 0.32400 0.83021 0.94191 0.79117 -0.00578 -0.13077 0.12372 1.17436 0.81397 0.75212 0.54793 0.90712 0.90326 0.80872 0.18715 0.01695 0.22647 1.17439 0.81399 0.75540 0.54547 0.90379 0.90940 0.79655 0.18272 0.01667 0.21954 1.17443 0.81410 0.75593 0.53411 0.88961 0.93209 0.77569 0.02236 0.11337 0.20902 1.17428 0.81416 0.74049 0.56290 0.89921 0.90603 0.83784 0.15107 0.11579 0.24080 1.17433 0.81409 0.74556 0.56156 0.90500 0.81053 0.91562 0.09547 0.25451 0.16866 1.17433 0.81405 0.75031 0.51929 0.93124 0.80520 0.89589 0.11162 0.22962 0.08510 1.17436 0.81410 0.75888 0.36614 0.83418 0.83161 0.91642 -0.05185 0.18001 -0.09219 1.17441 0.81410 0.75368 0.54979 0.87425 0.93854 0.79114 0.05840 0.13676 0.17318 1.17442 0.81413 0.75496 0.55227 0.87460 0.93426 0.79472 0.05289 0.09236 0.19521 1.17442 0.81401 0.75854 0.54673 0.93108 0.76319 0.90742 0.11525 0.19675 0.08136 1.17440 0.81403 0.75099 0.55311 0.90947 0.77897 0.91977 0.05502 0.25123 0.15930 1.17432 0.81426 0.73466 0.79769 0.94393 0.84203 0.89221 0.20669 0.18054 0.17852 0.49448 0.19373 0.51670 0.26174 0.51541 0.21598 0.51302 0.22794 0.51630 0.26210 0.51430 0.25984 0.51397 0.24981 0.51343 0.21366 0.51548 0.25100 0.51523 0.25086 0.50788 0.20456 0.51382 0.25727 0.49626 0.23389 0.47828 0.17532 0.49502 0.20004 0.50254 0.23556 0.50066 0.20371 0.50129 0.22075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.978545 -0.545159 -0.537359 -0.495326 -0.087182 -0.490540 -0.660873 0.204910 0.346809 0.223867 -0.214552 -0.093066 0.445595 -0.466301 0.369356 -0.338050 -0.317921 -0.220706 -0.442576 -0.445327 -0.316648 0.268334 -0.264253 -0.239827 -0.288751 -0.366286 -0.764863 0.311789 0.221553 0.268613 0.259039 0.221593 0.225858 0.236217 0.272912 0.233517 0.233912 0.287555 0.228914 0.269852 0.346393 0.304939 0.261901 0.295635 0.277960 0.00000 3.22538113e+00 -1.02173706e+00 8.46366775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1981 -2.5970 2.1512 8.8646 -218.0790 -148.7213 -158.2812 5.9110 -5.5763 2.7605 -43.0518 26.3059 16.7460 5.9110 -5.5763 2.7605 941.0347 -24.7462 -36.3238 135.4697 -171.5832 91.4682 40.9573 1.9431 3.6874 18.6707 -19966.2161 -3246.7630 -974.8351 1116.8648 395.5242 698.8360 -158.3449 154.7065 -256.5638 -2889.5179 -2868.1525 -794.7036 -292.0621 82.6342 301.2274 0 -1538.7500066 8.333E-9 2.381E-5 -32.0079918,19.5577842,12.4502076,4.39466,-4.1458438,2.0523477 C01 [X(C20H18N4O2S1)] 3.2253811 -1.0217371 0.8463668 @ -0.000021586 -0.000133192 -0.000017767 -0.000037261 0.000002178 0.000007885 -0.000010568 -0.000001015 0.000003243 -0.000068018 -0.000031692 0.000011906 0.000004148 0.000009361 0.000005467 0.000012595 0.000108648 -0.000007220 -0.000008227 0.000007180 0.000004525 0.000045368 0.000005466 0.000018250 -0.000050401 0.000003858 -0.000014055 -0.000032746 0.000009416 -0.000025371 0.000041039 -0.000023743 0.000012487 0.000020990 -0.000008561 0.000015046 0.000042376 -0.000013424 -0.000048990 -0.000003864 -0.000019793 -0.000000538 -0.000003889 0.000030800 0.000012263 0.000002923 0.000003840 0.000000942 0.000003618 0.000000988 -0.000000530 0.000014521 0.000003272 0.000008967 -0.000014500 -0.000013237 -0.000006790 0.000016034 -0.000007315 -0.000001865 -0.000022465 0.000012462 0.000032390 0.000082770 -0.000041060 -0.000035891 0.000010524 0.000002453 0.000002367 -0.000010382 0.000005731 -0.000004916 -0.000032551 0.000021283 0.000037612 -0.000007269 -0.000001662 -0.000006595 -0.000003609 0.000051795 -0.000036862 0.000009164 0.000013859 -0.000009266 0.000001696 0.000015899 0.000004008 0.000000818 0.000000045 0.000001381 -0.000000012 0.000003482 0.000000940 -0.000000795 -0.000001784 0.000003381 0.000005388 0.000001116 0.000009034 -0.000001846 -0.000003178 -0.000002935 0.000003846 -0.000004909 -0.000006404 -0.000004694 -0.000000390 -0.000004073 0.000004159 -0.000000068 -0.000001165 0.000007136 -0.000003377 -0.000006943 0.000001950 0.000002939 -0.000001729 0.000010466 0.000006590 0.000022221 0.000005033 -0.000005317 0.000000265 0.000001231 -0.000000300 0.000004767 0.000004663 -0.000001963 0.000005417 -0.000007963 -0.000002781 0.000018354 -0.000009815 -0.000003902 -0.000003213 360.3045999999997 AuxInfo=1/0/N:27,23,24,18,16,14,19,17,20,21,25,26,13,22,10,9,15,12,8,11,7,4,5,6,2,3,1/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:45SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s7s11;s10;s12;s14;s15s18;s13;s13;s6;s16;s17s23;s20s22;s21s22;s1;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s6;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000148945 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3045999999997 0 1 AuxInfo=1/0/N:27,23,24,18,16,14,19,17,20,21,25,26,13,22,10,9,15,12,8,11,7,4,5,6,2,3,1/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:45SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s7s11;s10;s12;s14;s15s18;s13;s13;s6;s16;s17s23;s20s22;s21s22;s1;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s6;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11339.inp" -scrdir="/scratch/" chk=000148945-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000038 0.103046 0.021867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2398.2008178381 314 732 314 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3045999999997 AuxInfo=1/0/N:27,23,24,18,16,14,19,17,20,21,25,26,13,22,10,9,15,12,8,11,7,4,5,6,2,3,1/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:45SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s7s11;s10;s12;s14;s15s18;s13;s13;s6;s16;s17s23;s20s22;s21s22;s1;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s6;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627858 0.000000 1.626300 2.843793 0.000000 6.781099 8.275789 6.695408 0.000000 10.382392 11.705576 10.653295 4.290745 0.000000 2.052022 2.964972 2.947102 5.676417 9.151605 0.000000 12.188287 13.577385 12.339428 6.149929 2.678677 11.254022 0.000000 7.869714 9.301515 7.948607 1.418264 2.873751 6.690766 4.877152 0.000000 8.740179 10.215376 8.747638 2.445246 2.487702 7.792075 3.747869 1.434339 0.000000 8.407099 9.710059 8.671499 2.494978 2.485103 6.965593 5.017688 1.433337 2.480925 0.000000 9.971054 11.386420 10.093457 3.755918 1.363687 8.945991 2.414267 2.463600 1.453354 2.809281 0.000000 9.678480 10.938771 10.021148 3.799456 1.371173 8.261393 4.048623 2.477426 2.828634 1.459412 2.348900 0.000000 5.449529 6.907628 5.487498 1.408122 5.314814 4.269826 7.311121 2.546374 3.661898 3.237413 4.918402 4.629043 0.000000 8.675628 10.219009 8.496120 2.900664 3.765874 8.032189 4.253622 2.531877 1.436241 3.823004 2.491281 4.261062 4.034783 0.000000 11.019739 12.458333 11.082604 4.964614 2.400966 10.162162 1.378320 3.808376 2.521294 4.270981 1.462379 3.664576 6.153262 2.877233 0.000000 8.048546 9.238253 8.387927 2.988815 3.761956 6.365752 6.383612 2.534757 3.824618 1.439159 4.241235 2.487638 3.247703 5.062076 5.700200 0.000000 10.429458 11.566398 10.903603 4.992119 2.407522 8.853536 4.861496 3.791096 4.266175 2.499163 3.654234 1.437572 5.632013 5.697883 4.806163 2.843858 0.000000 9.825846 11.362844 9.619156 4.296616 4.197517 9.319041 3.747014 3.788783 2.450790 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4.786305 6.149978 6.327085 2.071285 2.643898 3.292311 4.039536 4.487197 2.063872 2.662427 5.061502 3.847563 5.744515 4.000400 5.027434 2.576807 3.344147 4.769174 5.228125 6.048959 3.963514 4.493080 6.885719 0.000000 7.866704 9.446178 7.561970 2.605962 4.677819 7.359478 5.346568 2.804320 2.205672 4.225169 3.490082 4.954300 3.546457 1.094531 3.970089 5.267134 6.379437 2.160300 3.454517 4.181658 4.419429 6.021068 6.584850 7.068013 5.397091 5.567877 7.171002 2.148956 0.000000 7.246603 8.450706 7.504232 2.680886 4.662738 5.522987 7.194683 2.786295 4.205082 2.194264 4.917892 3.480889 2.616063 5.241139 6.367975 1.093188 3.936663 6.554063 7.045933 3.489186 2.750173 4.329507 2.154265 3.447586 4.241721 3.672993 7.453661 3.492659 5.220399 0.000000 11.402631 12.523057 11.907399 5.932989 2.592893 9.865901 4.586396 4.643903 4.860632 3.474833 3.953336 2.168733 6.637685 6.249726 4.843456 3.937822 1.094424 6.788749 6.210127 7.965237 6.372763 8.688682 3.457118 2.178865 8.880081 7.495620 10.970666 6.637753 7.045340 5.030586 0.000000 9.991461 11.544904 9.662721 4.956661 5.292651 9.690294 4.631394 4.684043 3.443562 5.917631 3.932078 6.119683 5.980725 2.158570 3.435295 7.204969 7.520399 1.096078 2.173380 6.646239 6.687365 8.389656 8.379140 8.522630 7.822979 7.841686 9.019582 4.509419 2.476714 7.393673 7.883947 0.000000 11.845845 13.337220 11.731528 6.228560 4.571006 11.311078 2.742179 5.396470 3.963624 6.194142 3.474425 5.793567 7.396499 3.453201 2.173439 7.622322 6.977953 2.187217 1.095811 8.362271 7.868822 9.965990 8.507539 8.228918 9.584216 9.145410 10.799309 6.040272 4.341323 8.138295 6.992445 2.492730 0.000000 5.452270 6.988695 4.864404 2.655919 6.926644 4.598917 8.672452 4.065141 4.941086 4.931740 6.333487 6.341035 2.187613 4.871231 7.410157 4.844394 7.380569 6.164769 7.319378 1.096898 3.452179 3.447618 6.127054 7.297127 2.163650 3.915828 5.819363 2.377101 4.063126 3.992129 8.397403 6.458216 8.297743 0.000000 5.951227 7.154644 6.531956 2.741017 4.611055 4.666028 6.771710 2.779681 3.795457 2.820143 4.582285 3.834416 2.188363 4.566987 5.857352 2.883095 4.588775 5.785186 6.352923 3.452749 1.093372 3.455509 3.831922 4.588407 3.931204 2.167118 5.508160 3.707735 4.483425 2.811738 5.499802 6.527807 7.391670 4.360650 0.000000 8.925749 9.854801 9.445613 5.043301 5.308552 6.999351 7.974810 4.687919 5.925119 3.454845 6.113469 3.941607 4.996568 7.208158 7.531073 2.157552 3.434771 8.374075 8.529772 5.855325 4.678195 6.092678 1.095373 2.194073 6.341211 5.296234 9.207250 5.873561 7.419003 2.477318 4.358757 9.339671 9.573405 6.401203 4.384718 0.000000 10.869367 11.805934 11.482424 6.296674 4.567383 9.063180 6.969842 5.391934 6.193153 3.959786 5.776433 3.455595 6.607417 7.623166 6.966060 3.442712 2.162401 8.492938 8.225324 7.748920 6.191334 8.083421 2.195297 1.095365 8.405476 7.014518 10.811084 7.123463 8.160426 4.340398 2.524270 9.564358 9.136930 8.277372 5.503268 2.518164 0.000000 3.350197 4.734592 2.770594 4.613162 8.761542 2.631199 10.690653 5.948245 6.965390 6.557395 8.314812 7.996745 3.458147 6.957495 9.460248 6.121152 8.836249 8.250029 9.413270 2.176725 3.931498 2.175069 7.185508 8.492315 1.093816 3.441043 4.390496 4.679546 6.110777 5.128934 9.896028 8.495037 10.393643 2.506480 5.024821 7.175504 9.345624 0.000000 4.102134 4.976064 5.148824 4.643989 7.062385 2.758755 9.193542 5.139377 6.180900 5.157042 7.051515 6.196712 3.442258 6.715005 8.274344 4.734797 6.689766 7.934600 8.650571 3.916783 2.163717 2.188505 5.385745 6.336313 3.451396 1.097959 3.939600 5.454246 6.362371 4.288205 7.598858 8.508463 9.651308 5.013672 2.486223 5.484214 7.031083 4.348526 0.000000 2.470053 2.917896 3.731901 6.199093 9.310946 1.040462 11.462117 7.056911 8.168198 7.182615 9.215553 8.382937 4.802325 8.513058 10.446224 6.534083 8.853721 9.781147 10.684163 4.508841 4.021885 2.061971 7.154078 8.309673 3.336324 2.631617 3.387719 6.790634 7.928547 5.790797 9.826925 10.208335 11.683391 5.463925 4.733268 6.970751 8.929040 3.653114 2.452775 0.000000 12.270950 13.608890 12.513195 6.222889 2.222323 11.197046 1.021969 4.856758 3.964689 4.700417 2.515935 3.519088 7.331369 4.762741 2.050189 5.970286 4.092031 4.504891 3.350708 8.626097 7.421525 9.864712 6.285734 5.479720 9.787699 8.743930 11.435908 6.529129 5.840255 6.878318 3.677935 5.470742 3.748203 8.823768 6.610995 7.362679 6.131595 10.770075 9.029443 11.343406 0.000000 12.998623 14.395912 13.121245 7.041538 3.690305 12.147749 1.015015 5.817821 4.607204 6.025172 3.361374 5.058804 8.213573 4.901079 2.101426 7.396781 5.817178 4.139554 2.730470 9.414559 8.430540 10.799465 7.889980 7.196533 10.620067 9.753348 12.012470 7.147355 5.979071 8.196910 5.453496 4.858070 2.586446 9.505419 7.700035 8.979056 7.892935 11.551748 10.093605 12.362344 1.776131 0.000000 2.484495 2.960380 3.755478 6.980470 9.817645 3.440338 11.393976 7.740823 8.392357 8.247635 9.428739 9.276257 5.780859 8.342036 10.337836 8.141092 10.013550 9.323610 10.280527 5.655808 5.009364 3.819783 8.980731 9.879605 4.778095 3.961162 1.098498 7.429213 7.701164 7.613931 10.847874 9.509306 11.105375 6.530420 5.493165 9.137304 10.626986 5.117236 3.679302 3.257886 11.483804 12.133747 0.000000 2.457887 3.161041 2.979188 7.343241 10.574559 4.143635 11.939314 8.283397 8.801716 9.039591 9.976182 10.150473 6.230699 8.467869 10.770491 9.047994 11.059555 9.367235 10.484714 5.805285 5.844595 4.471458 10.057293 11.017577 4.954599 4.968475 1.098847 7.552721 7.662881 8.432423 11.920378 9.353332 11.242562 6.444652 6.484665 10.264238 11.856202 5.013016 5.032879 4.360501 12.166408 12.620223 1.826353 0.000000 2.485307 3.773226 3.042040 5.572059 8.782369 3.271784 10.255069 6.472792 7.043954 7.215991 8.218079 8.334603 4.468507 6.825096 9.088577 7.265520 9.263716 7.821228 8.901622 4.235637 4.059619 3.078785 8.313122 9.254399 3.586217 3.339775 1.098590 5.863943 6.073972 6.692695 10.136070 7.938545 9.730942 4.989374 4.700365 8.589732 10.127263 3.971209 3.564066 3.586860 10.441372 10.983707 1.834380 1.825006 0.000000 C20H18N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3045999999997 AuxInfo=1/0/N:27,23,24,18,16,14,19,17,20,21,25,26,13,22,10,9,15,12,8,11,7,4,5,6,2,3,1/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:45SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s7s11;s10;s12;s14;s15s18;s13;s13;s6;s16;s17s23;s20s22;s21s22;s1;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s6;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307257 0.0765938 0.0667764 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104816 LenC2= 16303 LenP2D= 50090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.92D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 293 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1538.01489698473 -1538.20879146839 -0.193894483662 -1536.48568806269 1.723103405700 -1538.37169989946 -1.886011836770 -1538.38088883698 -0.009188937514 -1538.56821553145 -0.187326694474 -1538.63889541947 -0.070679888022 -1538.73533061845 -0.096435198978 -1538.74417984625 -0.008849227801 -1538.74867513085 -0.004495284598 -1538.74987851927 -0.001203388425 -1538.74999017067 -0.000111651397 -1538.75001573009 -0.000025559418 -1538.75002633876 -0.000010608673 -1538.74994847301 0.000077865757 -1538.74996215048 -0.000013677476 -1538.74994729051 0.000014859973 -1538.74996317216 -0.000015881651 -1538.74996401432 -0.000000842165 -1538.74996403787 -0.000000023544 -1538.74996404255 -0.000000004678 -1538.74996404262 -0.000000000078 -1538.74996404268 -0.000000000059 -1538.74996404268 0.000000000007 -1538.74996404 24 1.532096286203e+03 -8.397616284195e+03 2.928569216112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.33D+03 4.72D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.07D+03 7.33D+00. 135 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 5.13D+00 3.27D-01. 135 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.18D-03 6.66D-03. 116 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.47D-06 1.75D-04. 15 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 2.10D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.68D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 674 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 609.473 9.002 347.878 12.101 -13.278 190.059 1403.294 17.807 793.118 43.743 -75.500 442.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9270.700S 2017-07-22T16:16:41.000+02:00 -88.27768 -18.76331 -18.76197 -14.05303 -14.03410 -14.01352 -14.00526 -9.97591 -9.97433 -9.96144 -9.95564 -9.95298 -9.95175 -9.94794 -9.93529 -9.93334 -9.93053 -9.92528 -9.92495 -9.92190 -9.92005 -9.91979 -9.91859 -9.91713 -9.91520 -9.90739 -9.90699 -7.86973 -5.88997 -5.88767 -5.88646 -0.96205 -0.89947 -0.88062 -0.87473 -0.84680 -0.84336 -0.78362 -0.78122 -0.76322 -0.72836 -0.70555 -0.69901 -0.69179 -0.68901 -0.66685 -0.65579 -0.61050 -0.59120 -0.58836 -0.58028 -0.56931 -0.54715 -0.53806 -0.51936 -0.51230 -0.49560 -0.48486 -0.47907 -0.47280 -0.45331 -0.44962 -0.42746 -0.42505 -0.42216 -0.42020 -0.41498 -0.41351 -0.40870 -0.40540 -0.39633 -0.39592 -0.38872 -0.38637 -0.38169 -0.37796 -0.36591 -0.36099 -0.34655 -0.34436 -0.34067 -0.32791 -0.32371 -0.32062 -0.31189 -0.29719 -0.29534 -0.27018 -0.25523 -0.24885 -0.24123 -0.23844 -0.23616 -0.23531 -0.23361 -0.22352 -0.21673 -0.18920 -0.17081 -0.12142 -0.10581 -0.05993 -0.05611 -0.04348 -0.03553 -0.02557 -0.01498 -0.00837 0.00814 0.02557 0.04126 0.05833 0.06356 0.07822 0.08655 0.08705 0.09477 0.09602 0.09967 0.12252 0.12377 0.12571 0.12964 0.13172 0.13554 0.13677 0.14267 0.14475 0.14852 0.15208 0.15677 0.16309 0.16469 0.17620 0.18828 0.19434 0.20161 0.20834 0.20938 0.21469 0.21870 0.22663 0.22784 0.23159 0.23753 0.24037 0.24481 0.24913 0.25364 0.26212 0.26883 0.27407 0.27815 0.28423 0.29182 0.29875 0.30549 0.30756 0.31394 0.32405 0.32559 0.33172 0.33575 0.34024 0.34206 0.34774 0.35264 0.35696 0.36077 0.36208 0.36736 0.36887 0.37359 0.37613 0.37813 0.38352 0.38921 0.39307 0.39863 0.40051 0.40376 0.40906 0.41180 0.41491 0.42421 0.42507 0.42902 0.43517 0.44251 0.45058 0.45820 0.45880 0.46656 0.47453 0.47880 0.48455 0.50396 0.50876 0.52000 0.52532 0.53457 0.55232 0.55707 0.56199 0.57178 0.57644 0.58661 0.60051 0.60417 0.60855 0.61257 0.62700 0.62898 0.63016 0.63478 0.63948 0.64509 0.65139 0.66224 0.66866 0.68073 0.68850 0.70576 0.71373 0.72494 0.73070 0.73596 0.74029 0.75213 0.76017 0.79349 0.80007 0.80690 0.81113 0.83148 0.83705 0.84694 0.87323 0.88778 0.90499 0.91329 0.92821 0.93167 0.93477 0.94486 0.95076 0.95212 0.96666 0.97406 0.98538 1.00305 1.00386 1.01110 1.01966 1.03340 1.03993 1.05968 1.08929 1.09108 1.10509 1.13004 1.13404 1.13558 1.14292 1.16731 1.17892 1.18565 1.20752 1.21760 1.24465 1.25116 1.28660 1.33002 1.34518 1.37291 1.42680 1.43819 1.46243 1.47885 1.49836 1.51524 1.54487 1.56522 5.07319 5.08189 5.10207 7.27855 22.25118 22.31378 22.44720 22.50749 22.51236 22.53322 22.55549 22.56641 22.56920 22.60173 22.61059 22.63666 22.67529 22.67952 22.68969 22.70424 22.75053 22.75762 22.76776 22.79309 31.49388 31.49701 31.53967 31.58013 41.40827 41.43422 191.49688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.978463 -0.545158 -0.537336 -0.495325 -0.087345 -0.490522 -0.660919 0.205208 0.346557 0.223631 -0.214271 -0.092776 0.445388 -0.466367 0.369440 -0.338176 -0.317903 -0.220708 -0.442608 -0.445294 -0.316556 0.268339 -0.264220 -0.239806 -0.288646 -0.366500 -0.764843 0.311764 0.221546 0.268720 0.259071 0.221580 0.225853 0.236228 0.272884 0.233500 0.233912 0.287553 0.228999 0.269839 0.346376 0.304928 0.261900 0.295646 0.277954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N N N N C C C C C C C C C C C C C C C C C C C C 0.978463 -0.545158 -0.537336 -0.183560 -0.087345 -0.220683 -0.009615 0.205208 0.346557 0.223631 -0.214271 -0.092776 0.445388 -0.244821 0.369440 -0.069456 -0.058832 0.000872 -0.216755 -0.209066 -0.043671 0.268339 -0.030720 -0.005895 -0.001093 -0.137501 0.070656 0.00000 -3.30979968e+00 -4.10687702e-01 -1.01977087e+00 6.09472505e+02 9.00229967e+00 3.47878151e+02 1.21010371e+01 -1.32780133e+01 1.90059494e+02 -7.6371 -2.9153 -2.3234 -0.0020 -0.0014 -0.0009 14.5634 16.5159 30.0553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4512 16.2964 30.0389 37.1278 48.2862 70.8962 83.9594 99.0577 112.2526 127.4378 148.8311 162.5674 176.0267 191.4296 197.0507 208.3694 240.7641 264.3621 269.4852 289.7847 317.2210 317.6554 346.8978 365.8954 390.9522 395.8290 404.5498 410.3487 420.8427 440.7971 460.7236 496.2786 503.4477 514.2423 526.2186 540.2681 543.6034 557.0989 580.3451 585.4629 611.8261 626.9857 637.6950 644.5868 656.9781 705.3449 727.1096 739.5089 762.9476 766.6630 775.3481 806.8427 812.2312 819.7759 823.5592 829.0829 835.8810 851.3899 852.5820 864.5137 874.1092 890.4534 901.0824 946.4572 949.0148 957.9563 962.2456 967.9632 992.5473 994.2063 995.9297 1003.8200 1022.7335 1052.9790 1092.3229 1108.6945 1116.8285 1156.9079 1179.8080 1183.6047 1193.5897 1197.6456 1244.5173 1256.9132 1264.0014 1279.9385 1280.6748 1297.3052 1316.4551 1329.4151 1359.0901 1366.3210 1378.4643 1409.5344 1415.9870 1416.7074 1431.1900 1435.6207 1439.5914 1470.5537 1473.9605 1484.2976 1496.8651 1528.5629 1548.4036 1560.7319 1571.0013 1587.1655 1613.3833 1618.7539 1627.3418 3029.5226 3118.2817 3125.2034 3125.5431 3134.1382 3139.8630 3148.2817 3158.6329 3164.8555 3168.0200 3174.5226 3177.3337 3179.9399 3183.9073 3343.6214 3500.9700 3507.6000 3684.8850 5.6055 7.0973 5.7515 5.1432 5.6403 4.6451 4.5792 4.8572 5.7972 6.1614 5.5735 1.3382 2.8962 5.1547 4.4643 4.7989 4.1449 4.6922 4.8261 4.4955 4.8207 6.6509 4.8924 6.7387 4.2267 5.5085 3.2657 1.3321 2.9976 2.9106 4.2584 2.6744 3.5282 3.1030 3.0193 6.0135 3.4404 3.8576 4.0001 3.4571 5.8611 6.3948 1.8970 2.1517 4.7292 4.9709 3.9267 1.6812 2.0497 3.4324 1.9683 4.7502 1.5033 4.2343 4.6201 2.3390 3.3745 1.5434 1.4249 3.5909 1.9015 2.1560 5.6413 1.3207 1.3442 1.3263 1.3686 1.3531 1.3613 2.5622 2.3593 2.2954 2.0601 3.1587 2.4764 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